2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide

C16H19BrN2O2 — CID 90645055

IUPAC2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H19BrN2O2/c1-11(2)5-7-18-15(20)10-19-8-6-12-3-4-13(17)9-14(12)16(19)21/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,18,20)
InChIKeyYQYSOQQQHUHRHC-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.93
Rot. Bonds5

About 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide

2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide (PubChem CID 90645055) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide
PubChem CID90645055
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H19BrN2O2/c1-11(2)5-7-18-15(20)10-19-8-6-12-3-4-13(17)9-14(12)16(19)21/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,18,20)
InChIKeyYQYSOQQQHUHRHC-UHFFFAOYSA-N
XLogP2.93
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide (CID 90645055) is 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O.
What is the InChIKey of 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide?
The InChIKey is YQYSOQQQHUHRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-11(2)5-7-18-15(20)10-19-8-6-12-3-4-13(17)9-14(12)16(19)21/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,18,20).
What are the key properties of 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide?
2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 351.24 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1-oxoisoquinolin-2-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 90645055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).